icet
2.2
Main
Background
Installation
Tutorial
Advanced topics
FAQ
Credits
Function reference
icet
mchammer
Backmatter
Bibliography
Publications
Glossary
Index
icet
gitlab
|
materialsmodeling.org
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
I
|
K
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
A
accept_change() (icet.tools.ConstituentStrain method)
(mchammer.calculators.ClusterExpansionCalculator method)
(mchammer.calculators.ConstituentStrainCalculator method)
(mchammer.calculators.TargetVectorCalculator method)
add_constraint() (icet.tools.constraints.Constraints method)
add_structure() (icet.StructureContainer method)
Advanced topics
Cluster vectors
Customizing cluster spaces
Data container
Hybrid ensembles
Local symmetries
Mapping structures
Merging orbits
Parallel Monte Carlo simulations
Special quasirandom structures
Structure enumeration
Structure mapping
analyze_data() (in module mchammer.data_analysis)
(mchammer.DataContainer method)
append() (mchammer.DataContainer method)
(mchammer.WangLandauDataContainer method)
apply_observer() (mchammer.DataContainer method)
(mchammer.WangLandauDataContainer method)
assert_structure_compatibility() (icet.ClusterSpace method)
attach_observer() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
(mchammer.ensembles.WangLandauEnsemble method)
available_properties (icet.StructureContainer property)
B
Background
BCC
Bibliography
BinaryShortRangeOrderObserver (class in mchammer.observers)
boltzmann_constant (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
C
calculate_change() (mchammer.calculators.ClusterExpansionCalculator method)
(mchammer.calculators.ConstituentStrainCalculator method)
(mchammer.calculators.TargetVectorCalculator method)
calculate_total() (mchammer.calculators.ClusterExpansionCalculator method)
(mchammer.calculators.ConstituentStrainCalculator method)
(mchammer.calculators.TargetVectorCalculator method)
calculator (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
CanonicalAnnealing (class in mchammer.ensembles)
CanonicalEnsemble (class in mchammer.ensembles)
CE
CEs
chemical_potentials (mchammer.ensembles.SemiGrandCanonicalEnsemble property)
chemical_symbols (icet.ClusterSpace property)
Class reference
BinaryShortRangeOrderObserver
CanonicalAnnealing
CanonicalEnsemble
ClusterExpansion
ClusterExpansionCalculator
ClusterExpansionObserver
ClusterSpace
ConfigurationManager
Constituent strain
ConstituentStrainCalculator
ConstituentStrainObserver
Constraints
Convex hull
DataContainer
Ground state finder
HybridEnsemble
Other structure tools
SemiGrandCanonicalEnsemble
SiteOccupancyObserver
Special structures
SQS generation
Structure containers
Structure enumeration
StructureFactorObserver
TargetVectorCalculator
Tools
User interface; icet
User interface; mchammer
VCSGCEnsemble
WangLandauDataContainer
WangLandauEnsemble
Wyckoff sites
cluster
Cluster expansion
Construction
Formalism
cluster expansion
cluster size
cluster space
cluster_expansion (mchammer.calculators.ClusterExpansionCalculator property)
(mchammer.calculators.ConstituentStrainCalculator property)
cluster_space (icet.StructureContainer property)
ClusterCountObserver (class in mchammer.observers)
ClusterExpansionCalculator (class in mchammer.calculators)
ClusterExpansionObserver (class in mchammer.observers)
ClusterSpace (class in icet)
compare_cluster_vectors() (in module mchammer.calculators)
concentrations (icet.tools.ConvexHull attribute)
ConfigurationManager (class in mchammer)
ConstituentStrain (class in icet.tools)
ConstituentStrainCalculator (class in mchammer.calculators)
ConstituentStrainObserver (class in mchammer.observers)
Constraints (class in icet.tools.constraints)
converged (mchammer.ensembles.WangLandauEnsemble property)
ConvexHull (class in icet.tools)
copy() (icet.ClusterSpace method)
Credits
crystal symmetry operation
cutoff
cutoffs (icet.ClusterSpace property)
D
data (mchammer.DataContainer property)
(mchammer.WangLandauDataContainer property)
data_container (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
DataContainer (class in mchammer)
DFT
dimensions (icet.tools.ConvexHull attribute)
do_canonical_swap() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
do_sgc_flip() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
do_vcsgc_flip() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
DOS
E
ECI
ECIs
energies (icet.tools.ConvexHull attribute)
ensemble_parameters (mchammer.DataContainer property)
(mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
(mchammer.WangLandauDataContainer property)
enumerate_structures() (in module icet.tools)
enumerate_supercells() (in module icet.tools)
estimated_ground_state (mchammer.ensembles.CanonicalAnnealing property)
estimated_ground_state_potential (mchammer.ensembles.CanonicalAnnealing property)
evaluate_cluster_function() (icet.ClusterSpace method)
Examples
Constituent strain
Training of CE
Wang-Landau simulations
extract_low_energy_structures() (icet.tools.ConvexHull method)
F
FAQ
FCC
fill_factor (mchammer.ensembles.WangLandauEnsemble property)
(mchammer.WangLandauDataContainer property)
fill_factor_history (mchammer.ensembles.WangLandauEnsemble property)
(mchammer.WangLandauDataContainer property)
fill_factor_limit (mchammer.ensembles.WangLandauEnsemble property)
flatness_check_interval (mchammer.ensembles.WangLandauEnsemble property)
flatness_limit (mchammer.ensembles.WangLandauEnsemble property)
form_factors (mchammer.observers.StructureFactorObserver property)
fractional_position_tolerance (icet.ClusterSpace property)
Function reference
ClusterExpansion
ClusterExpansionCalculator
ClusterSpace
Constituent strain
ConstituentStrainCalculator
Constraints
Convex hull
Ground state finder
Other structure tools
Special structures
SQS generation
Structure containers
Structure enumeration
Structure mapping
TargetVectorCalculator
Tools
User interface; icet
User interface; mchammer
Wyckoff sites
G
generate_sqs() (in module icet.tools.structure_generation)
generate_sqs_by_enumeration() (in module icet.tools.structure_generation)
generate_sqs_from_supercells() (in module icet.tools.structure_generation)
generate_target_structure() (in module icet.tools.structure_generation)
generate_target_structure_from_supercells() (in module icet.tools.structure_generation)
get() (mchammer.DataContainer method)
(mchammer.WangLandauDataContainer method)
get_autocorrelation_function() (in module mchammer.data_analysis)
get_average() (mchammer.DataContainer method)
get_average_cluster_vectors_wl() (in module mchammer.data_containers)
get_average_observables_wl() (in module mchammer.data_containers)
get_bins_for_parallel_simulations() (in module mchammer.ensembles.wang_landau_ensemble)
get_cluster_counts() (mchammer.observers.ClusterCountObserver method)
get_cluster_vector() (icet.ClusterSpace method)
get_concentration() (icet.tools.ConstituentStrain method)
get_condition_number() (icet.StructureContainer method)
get_constituent_strain() (icet.tools.ConstituentStrain method)
get_constituent_strain_change() (icet.tools.ConstituentStrain method)
get_coordinates_of_representative_cluster() (icet.ClusterSpace method)
get_correlation_length() (in module mchammer.data_analysis)
get_density_of_states_wl() (in module mchammer.data_containers)
get_energy_at_convex_hull() (icet.tools.ConvexHull method)
get_entropy() (mchammer.WangLandauDataContainer method)
get_error_estimate() (in module mchammer.data_analysis)
get_fit_data() (icet.StructureContainer method)
get_flip_state() (mchammer.ConfigurationManager method)
get_ground_state() (icet.tools.ground_state_finder.GroundStateFinder method)
get_histogram() (mchammer.WangLandauDataContainer method)
get_mixing_energy_constraints() (in module icet.tools.constraints)
get_number_of_orbits_by_order() (icet.ClusterSpace method)
get_observable() (mchammer.observers.BinaryShortRangeOrderObserver method)
(mchammer.observers.ClusterCountObserver method)
(mchammer.observers.ClusterExpansionObserver method)
(mchammer.observers.ConstituentStrainObserver method)
(mchammer.observers.SiteOccupancyObserver method)
(mchammer.observers.StructureFactorObserver method)
get_occupations_on_sublattice() (mchammer.ConfigurationManager method)
get_possible_orbit_occupations() (icet.ClusterSpace method)
get_primitive_structure() (in module icet.tools)
get_random_sublattice_index() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
(mchammer.ensembles.WangLandauEnsemble method)
get_structure_indices() (icet.StructureContainer method)
get_sublattices() (icet.ClusterSpace method)
get_swapped_state() (mchammer.ConfigurationManager method)
get_trajectory() (mchammer.DataContainer method)
(mchammer.WangLandauDataContainer method)
get_wyckoff_sites() (in module icet.tools)
Glossary
GroundStateFinder (class in icet.tools.ground_state_finder)
H
HybridEnsemble (class in mchammer.ensembles)
I
icet
module
icet.tools.constraints
module
icet.tools.structure_generation
module
Installation
interval (mchammer.observers.BinaryShortRangeOrderObserver attribute)
(mchammer.observers.ClusterCountObserver attribute)
(mchammer.observers.ClusterExpansionObserver attribute)
(mchammer.observers.ConstituentStrainObserver attribute)
(mchammer.observers.SiteOccupancyObserver attribute)
(mchammer.observers.StructureFactorObserver attribute)
inverse_transform() (icet.tools.constraints.Constraints method)
is_supercell_self_interacting() (icet.ClusterSpace method)
is_swap_possible() (mchammer.ConfigurationManager method)
K
kappa (mchammer.ensembles.VCSGCEnsemble property)
M
map_structure_to_reference() (in module icet.tools)
MC
mchammer.calculators
module
mchammer.data_analysis
module
mchammer.ensembles
module
mchammer.observers
module
MCS
MCSs
merge_orbits() (icet.ClusterSpace method)
metadata (mchammer.DataContainer property)
(mchammer.WangLandauDataContainer property)
model (icet.tools.ground_state_finder.GroundStateFinder property)
module
icet
icet.tools.constraints
icet.tools.structure_generation
mchammer.calculators
mchammer.data_analysis
mchammer.ensembles
mchammer.observers
Monte Carlo
Calculators
Canonical ensemble
,
[1]
Cluster expansion calculator
Cluster expansion observer
Configuration manager
Constituent strain calculator
Constituent strain observer
Data container
data container
Ensembles
Hybrid ensemble
Observers
Semi-grand canonical ensemble
Short-range order observer
Site occupancy observer
Structure factor observer
Target vector calculator
Variance-constrained semi-grand canonical ensemble
Wang-Landau data container
Wang-Landau ensemble
N
n_steps (mchammer.ensembles.CanonicalAnnealing property)
O
observables (mchammer.DataContainer property)
(mchammer.WangLandauDataContainer property)
observer_interval (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
observers (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
occupations (mchammer.ConfigurationManager property)
occupy_structure_randomly() (in module icet.tools.structure_generation)
optimization_status (icet.tools.ground_state_finder.GroundStateFinder property)
orbit
orbit_data (icet.ClusterSpace property)
orbit_list (icet.ClusterSpace property)
P
phis (mchammer.ensembles.VCSGCEnsemble property)
position_tolerance (icet.ClusterSpace property)
primitive_structure (icet.ClusterSpace property)
print_overview() (icet.ClusterSpace method)
(icet.StructureContainer method)
probabilities (mchammer.ensembles.HybridEnsemble property)
Publications
Q
q_points (mchammer.observers.StructureFactorObserver property)
R
random_seed (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
read() (icet.ClusterSpace static method)
(icet.StructureContainer static method)
(mchammer.DataContainer class method)
(mchammer.WangLandauDataContainer class method)
return_type (mchammer.observers.BinaryShortRangeOrderObserver property)
(mchammer.observers.ClusterCountObserver property)
(mchammer.observers.ClusterExpansionObserver property)
(mchammer.observers.ConstituentStrainObserver property)
(mchammer.observers.SiteOccupancyObserver property)
(mchammer.observers.StructureFactorObserver property)
run() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
(mchammer.ensembles.WangLandauEnsemble method)
S
SemiGrandCanonicalEnsemble (class in mchammer.ensembles)
SiteOccupancyObserver (class in mchammer.observers)
space_group (icet.ClusterSpace property)
species_maps (icet.ClusterSpace property)
SQS
step (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
structure (mchammer.ConfigurationManager property)
(mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
StructureContainer (class in icet)
StructureFactorObserver (class in mchammer.observers)
structures (icet.tools.ConvexHull attribute)
sublattices (mchammer.calculators.ClusterExpansionCalculator property)
(mchammer.calculators.ConstituentStrainCalculator property)
(mchammer.calculators.TargetVectorCalculator property)
(mchammer.ConfigurationManager property)
(mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
symprec (icet.ClusterSpace property)
T
T_start (mchammer.ensembles.CanonicalAnnealing property)
T_stop (mchammer.ensembles.CanonicalAnnealing property)
tag (mchammer.observers.BinaryShortRangeOrderObserver attribute)
(mchammer.observers.ClusterCountObserver attribute)
(mchammer.observers.ClusterExpansionObserver attribute)
(mchammer.observers.ConstituentStrainObserver attribute)
(mchammer.observers.SiteOccupancyObserver attribute)
(mchammer.observers.StructureFactorObserver attribute)
TargetVectorCalculator (class in mchammer.calculators)
temperature (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
transform() (icet.tools.constraints.Constraints method)
trial_steps_per_ensemble (mchammer.ensembles.HybridEnsemble property)
Tutorial
Analyze ECIs
Analyzing Monte Carlo simulations
Compare with target data
Constructing a cluster expansion
Enumerate structures
Monte Carlo simulations
U
update_occupations() (mchammer.ConfigurationManager method)
(mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
(mchammer.ensembles.WangLandauEnsemble method)
user_tag (mchammer.ensembles.CanonicalAnnealing property)
(mchammer.ensembles.CanonicalEnsemble property)
(mchammer.ensembles.HybridEnsemble property)
(mchammer.ensembles.SemiGrandCanonicalEnsemble property)
(mchammer.ensembles.VCSGCEnsemble property)
(mchammer.ensembles.WangLandauEnsemble property)
V
VCSGCEnsemble (class in mchammer.ensembles)
W
WangLandauDataContainer (class in mchammer)
WangLandauEnsemble (class in mchammer.ensembles)
WL
Workflow
write() (icet.ClusterSpace method)
(icet.StructureContainer method)
(mchammer.DataContainer method)
(mchammer.WangLandauDataContainer method)
write_data_container() (mchammer.ensembles.CanonicalAnnealing method)
(mchammer.ensembles.CanonicalEnsemble method)
(mchammer.ensembles.HybridEnsemble method)
(mchammer.ensembles.SemiGrandCanonicalEnsemble method)
(mchammer.ensembles.VCSGCEnsemble method)
(mchammer.ensembles.WangLandauEnsemble method)
Documentation
v: 2.2
Versions
latest stable release
development version